ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate

C23H27F3O9S — CID 159275978

IUPACethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1.CCOC(=O)C1=C(c2ccccc2)COCC1
InChIInChI=1S/C14H16O3.C9H11F3O6S/c1-2-17-14(15)12-8-9-16-10-13(12)11-6-4-3-5-7-11;1-2-17-8(13)6-3-4-16-5-7(6)18-19(14,15)9(10,11)12/h3-7H,2,8-10H2,1H3;2-5H2,1H3
InChIKeyKYHVBZVBZUISTO-UHFFFAOYSA-N
MW536.52 g/mol
LogP3.51
Rot. Bonds7

About ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate

ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate (PubChem CID 159275978) has the molecular formula C23H27F3O9S and a molecular weight of 536.52 g/mol. Its IUPAC name is ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate
PubChem CID159275978
Molecular FormulaC23H27F3O9S
Molecular Weight536.52 g/mol
Exact Mass536.13
IUPAC Nameethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1.CCOC(=O)C1=C(c2ccccc2)COCC1
InChIInChI=1S/C14H16O3.C9H11F3O6S/c1-2-17-14(15)12-8-9-16-10-13(12)11-6-4-3-5-7-11;1-2-17-8(13)6-3-4-16-5-7(6)18-19(14,15)9(10,11)12/h3-7H,2,8-10H2,1H3;2-5H2,1H3
InChIKeyKYHVBZVBZUISTO-UHFFFAOYSA-N
XLogP3.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157300950
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate
CID 139466694
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
CID 176996413
5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87606546
ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 22026123
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl (2R)-2-(methoxymethyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-3H-furan-5-carboxylate
CID 175827229
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
CID 153359412

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate (CID 159275978) is ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1.CCOC(=O)C1=C(c2ccccc2)COCC1.
What is the InChIKey of ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate?
The InChIKey is KYHVBZVBZUISTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3.C9H11F3O6S/c1-2-17-14(15)12-8-9-16-10-13(12)11-6-4-3-5-7-11;1-2-17-8(13)6-3-4-16-5-7(6)18-19(14,15)9(10,11)12/h3-7H,2,8-10H2,1H3;2-5H2,1H3.
What are the key properties of ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate?
ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate has a molecular weight of 536.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 159275978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).